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root/OpenMD/trunk/src/utils/PhysicalConstants.hpp

Comparing trunk/src/utils/PhysicalConstants.hpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 2020 by gezelter, Mon Sep 22 19:18:35 2014 UTC

#	Line 35 | Line 35
35		*
36		* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37		* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	<	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	<	* [4]  Vardeman & Gezelter, in progress (2009).
38	>	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	>	* [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	>	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		#ifndef UTILS_PHYSICALCONSTANTS_HPP
44		#define UTILS_PHYSICALCONSTANTS_HPP
45	+	#include "config.h"
46	+	#include <cmath>
47
48		namespace OpenMD {
49
#	Line 52 | Line 55 | namespace OpenMD {
55
56		const RealType pressureConvert = 1.63882576e8; // converts amu*fs^-2*Ang^-1 -> atm
57
58	+	//! \name chargeFieldConvert Converts electron-volts to kcal/mol
59	+	const RealType chargeFieldConvert = 23.0609;
60	+	//! \name dipoleFieldConvert  Converts Debye*Volts/Angstroms to kcal/mol
61	+	const RealType dipoleFieldConvert = 4.8018969509;
62	+
63		/*
64		*  surfaceTensionConvert
65		*    multiplies standard input file units of
#	Line 70 | Line 78 | namespace OpenMD {
78		*/
79		const RealType viscoConvert = 1.439326479e4;
80
81	+	/*
82	+	*  densityConvert
83	+	*    used for converting amu / Angstroms^3 into  g / cm^3
84	+	*/
85	+	const RealType densityConvert = 1.66053886;
86	+
87		/*
88		*  thermalConductivityConvert
89		*    multiplies standard input file units of
#	Line 78 | Line 92 | namespace OpenMD {
92		*      kcal mol^-1 Angstrom^-1 fs^-1 Kelvin^-1
93		*/
94		const RealType thermalConductivityConvert = 1.439326479e-5;
95	+
96	+	/* Atomic Units are used in the Slater overlap code, and we need
97	+	* to get distances back and forth to angstroms and energies back
98	+	* and forth to kcal / mol
99	+	*/
100	+	const RealType angstromToBohr = 1.88972612;
101	+	const RealType bohrToAngstrom = 0.52917721092;
102	+	const RealType hartreeToKcal   = 627.509469;
103		}
104		}
105		#endif

Comparing trunk/src/utils/PhysicalConstants.hpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 2020 by gezelter, Mon Sep 22 19:18:35 2014 UTC

#	Line 0 | Line 1
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